(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium

C19H27F3N3O2S+ — CID 42595035

IUPAC(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium
SMILESCCCCn1c(C[NH+](C)Cc2cccc(C(F)(F)F)c2)cnc1S(=O)(=O)CC
InChIInChI=1S/C19H26F3N3O2S/c1-4-6-10-25-17(12-23-18(25)28(26,27)5-2)14-24(3)13-15-8-7-9-16(11-15)19(20,21)22/h7-9,11-12H,4-6,10,13-14H2,1-3H3/p+1
InChIKeyRRRMFJPIJLWPRQ-UHFFFAOYSA-O
MW418.51 g/mol
LogP2.71
Rot. Bonds9

About (3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium

(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 42595035) has the molecular formula C19H27F3N3O2S+ and a molecular weight of 418.51 g/mol. Its IUPAC name is (3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID42595035
Molecular FormulaC19H27F3N3O2S+
Molecular Weight418.51 g/mol
Exact Mass418.18
IUPAC Name(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium
SMILESCCCCn1c(C[NH+](C)Cc2cccc(C(F)(F)F)c2)cnc1S(=O)(=O)CC
InChIInChI=1S/C19H26F3N3O2S/c1-4-6-10-25-17(12-23-18(25)28(26,27)5-2)14-24(3)13-15-8-7-9-16(11-15)19(20,21)22/h7-9,11-12H,4-6,10,13-14H2,1-3H3/p+1
InChIKeyRRRMFJPIJLWPRQ-UHFFFAOYSA-O
XLogP2.71
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of (3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium (CID 42595035) is (3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for (3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for (3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium is CCCCn1c(C[NH+](C)Cc2cccc(C(F)(F)F)c2)cnc1S(=O)(=O)CC.
What is the InChIKey of (3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is RRRMFJPIJLWPRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26F3N3O2S/c1-4-6-10-25-17(12-23-18(25)28(26,27)5-2)14-24(3)13-15-8-7-9-16(11-15)19(20,21)22/h7-9,11-12H,4-6,10,13-14H2,1-3H3/p+1.
What are the key properties of (3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium?
(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 418.51 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2-ethylsulfonylimidazol-4-yl)methyl-methyl-[[3-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 42595035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).